P LATTICE,NONEQUIV.ATOMS 7 198 P213 MODE OF CALC=RELA unit=bohr 17.249420 17.249420 17.249420 90.000000 90.000000 90.000000 ATOM -1: X=0.49800000 Y=0.49800000 Z=0.49800000 MULT= 4 ISPLIT= 4 -1: X=0.00200000 Y=0.50200000 Z=0.99800000 -1: X=0.99800000 Y=0.00200000 Z=0.50200000 -1: X=0.50200000 Y=0.99800000 Z=0.00200000 Hf NPT= 781 R0=.000005000 RMT= 2.07 Z: 72.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.89900000 Y=0.89900000 Z=0.89900000 MULT= 4 ISPLIT= 4 -2: X=0.60100000 Y=0.10100000 Z=0.39900000 -2: X=0.39900000 Y=0.60100000 Z=0.10100000 -2: X=0.10100000 Y=0.39900000 Z=0.60100000 W NPT= 781 R0=.000005000 RMT= 1.72 Z: 74.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.15900000 Y=0.15900000 Z=0.15900000 MULT= 4 ISPLIT= 4 -3: X=0.34100000 Y=0.84100000 Z=0.65900000 -3: X=0.65900000 Y=0.34100000 Z=0.84100000 -3: X=0.84100000 Y=0.65900000 Z=0.34100000 W NPT= 781 R0=.000005000 RMT= 1.72 Z: 74.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.00900000 Y=0.00900000 Z=0.00900000 MULT= 4 ISPLIT= 4 -4: X=0.49100000 Y=0.99100000 Z=0.50900000 -4: X=0.50900000 Y=0.49100000 Z=0.99100000 -4: X=0.99100000 Y=0.50900000 Z=0.49100000 O NPT= 781 R0=.000100000 RMT= 1.48 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.26700000 Y=0.26700000 Z=0.26700000 MULT= 4 ISPLIT= 4 -5: X=0.23300000 Y=0.73300000 Z=0.76700000 -5: X=0.76700000 Y=0.23300000 Z=0.73300000 -5: X=0.73300000 Y=0.76700000 Z=0.23300000 O NPT= 781 R0=.000100000 RMT= 1.48 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -6: X=0.05600000 Y=0.21200000 Z=0.57000000 MULT=12 ISPLIT= 8 -6: X=0.44400000 Y=0.78800000 Z=0.07000000 -6: X=0.55600000 Y=0.28800000 Z=0.43000000 -6: X=0.57000000 Y=0.05600000 Z=0.21200000 -6: X=0.94400000 Y=0.71200000 Z=0.93000000 -6: X=0.93000000 Y=0.94400000 Z=0.71200000 -6: X=0.07000000 Y=0.44400000 Z=0.78800000 -6: X=0.43000000 Y=0.55600000 Z=0.28800000 -6: X=0.21200000 Y=0.57000000 Z=0.05600000 -6: X=0.28800000 Y=0.43000000 Z=0.55600000 -6: X=0.71200000 Y=0.93000000 Z=0.94400000 -6: X=0.78800000 Y=0.07000000 Z=0.44400000 O NPT= 781 R0=.000100000 RMT= 1.48 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.05300000 Y=0.29300000 Z=0.06200000 MULT=12 ISPLIT= 8 -7: X=0.44700000 Y=0.70700000 Z=0.56200000 -7: X=0.55300000 Y=0.20700000 Z=0.93800000 -7: X=0.06200000 Y=0.05300000 Z=0.29300000 -7: X=0.94700000 Y=0.79300000 Z=0.43800000 -7: X=0.43800000 Y=0.94700000 Z=0.79300000 -7: X=0.56200000 Y=0.44700000 Z=0.70700000 -7: X=0.93800000 Y=0.55300000 Z=0.20700000 -7: X=0.29300000 Y=0.06200000 Z=0.05300000 -7: X=0.20700000 Y=0.93800000 Z=0.55300000 -7: X=0.79300000 Y=0.43800000 Z=0.94700000 -7: X=0.70700000 Y=0.56200000 Z=0.44700000 O NPT= 781 R0=.000100000 RMT= 1.48 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000